4-ヒドロキシベンゾフェノン

4-Hydroxybenzophenone

HCID 14347CAS 1137-42-4
部分構造検索類似構造を探す

基本情報

標準SMILES
O=C(c1ccccc1)c1ccc(O)cc1
InChIKey
NPFYZDNDJHZQKY-UHFFFAOYSA-N
分子式
C13H10O2
平均分子量
198.22 g/mol
単同位体質量
198.06807956

概要

4-Hydroxybenzophenone is a member of benzophenones.

名称と識別子

優先名称
4-Hydroxybenzophenone
IUPAC
(4-hydroxyphenyl)-phenylmethanone
現地名
4-ヒドロキシベンゾフェノン
英語名
4-Hydroxybenzophenone
分子式
C13H10O2
分子量
198.22

名称と別名

4-Hydroxybenzophenone1137-42-4p-BenzoylphenolMethanone, (4-hydroxyphenyl)phenyl-P-HYDROXYBENZOPHENONE(4-Hydroxyphenyl)phenylmethanoneDTXSID5036684(4-hydroxyphenyl)-phenyl-methanone04R2LWS0MSNSC-1887DTXCID3016684para-hydroxybenzophenone
名称をさらに表示
4-ヒドロキシベンゾフェノン4'-ヒドロキシベンゾフェノン4-ベンゾイルフェノールp-ヒドロキシベンゾフェノンp-ベンゾイルフェノール(4-ヒドロキシフェニル)フェニルケトンP‐ヒドロキシベンゾフェノンフェニル(p-ヒドロキシフェニル)メタノンフェニル(4-ヒドロキシフェニル)メタノン4′-ヒドロキシベンゾフェノンPOB(4-hydroxyphenyl)phenyl-methanon4-Hydroxydiphenylketone4',2,4-trimethoxy benzophenoneNSC 1887ENCL-001benzoylphenolOspemifene INT
RefChem:99276214-507-14-Benzoylphenol(4-Hydroxyphenyl)(phenyl)methanoneBenzophenone, 4-hydroxy-4-HYDROXY-BENZOPHENONE(4-hydroxyphenyl)-phenylmethanone4'-Hydroxybenzophenone

データベース識別子

CAS
1137-42-4
PubChem CID
14347
DTXSID
DTXSID5036684
ChEMBL
CHEMBL194487
ChEBI
CHEBI:34421
UNII
04R2LWS0MS
EC Number
214-507-1
Nikkaji
J94.835G

物性

構造計算による物性

XLogP
3.1
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
2
重原子数
15

実験および物理化学的性質

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点
132 · 132-135 °C(lit.)
沸点
260 · 260-262°C 42mm
比重(密度)
1.1184 · 1.1184 (rough estimate)
蒸気圧
0 Pa · 0Pa at 20℃
屈折率
1.5954 · 1.5954 (estimate)
闪点
260 · 260-262°C/24mm

化学的性質

化学的特性white to beige fine crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 4.7% (9 of 191) of reports.

Warning

H315 (29.8%): Causes skin irritation [Warning Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 191 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Methanone, (4-hydroxyphenyl)phenyl-

Status: Active Update: 09-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/28385

Methanone, (4-hydroxyphenyl)phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (29.8%)

安全データ

wgk
2
tsca
TSCA listed
rtecs
PC4959775
hs_code
29145000
risk_code
36/37/38
hazard_code
Xi

化学と産業

薬理情報

Metabolism/Metabolites4-Hydroxybenzophenone has known human metabolites that include (2S,3S,4S,5R)-6-(4-Benzoylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid.

用途と製造

General Manufacturing InformationMethanone, (4-hydroxyphenyl)phenyl-: ACTIVE

応用分野

用途有機合成原料。

使用4-Hydroxybenzophenone is used in the field of organic synthesis. It is used as pharmaceutical intermediate of clomifene citrate.

調製方法 · 2 件

製造方法Preparation by condensation of benzotrichloride, with phenol in the presence of aluminium chloride in carbon disulfide at 0° (90%) or in the presence of zinc oxide in a water bath; with p-bromophenol in 30% sodium hydroxide solution at 80–85° (81%). There is substitution of the bromine atom by the benzoyl group.

純化方法Dissolve p-benzoylphenol in hot EtOH (charcoal), filter and cool. Alternatively crystallise it once from EtOH/H2O and twice from *benzene [Grunwald J Am Chem Soc 73 4934 1951, Dryland & Sheppard J Chem Soc Perkin Trans 1 125 1986]. [Beilstein 8 IV 1263.]

上流・下流製品情報

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